2020-09-14 11:30:57 +02:00
|
|
|
# Molecule : Dinitrogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code : MRCC
|
|
|
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-09-14 11:30:57 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-09-14 11:30:57 +02:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-11-09 12:49:21 +01:00
|
|
|
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false
|
2020-09-14 11:30:57 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
|
2020-10-19 18:52:09 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
|
2020-09-14 11:30:57 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false
|
2020-10-19 18:52:09 +02:00
|
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false
|
2020-09-14 11:30:57 +02:00
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.99 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.81 _ _ false
|
2020-09-14 11:30:57 +02:00
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false
|
